USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00817) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0838) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00218 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.367 -13.232 -1.608 1.00 0.00 N ATOM 112 CA VAL A 8 -5.283 -13.411 -2.564 1.00 0.00 C ATOM 113 C VAL A 8 -3.893 -13.181 -1.974 1.00 0.00 C ATOM 114 O VAL A 8 -2.905 -13.613 -2.566 1.00 0.00 O ATOM 115 CB VAL A 8 -5.525 -12.537 -3.802 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.630 -12.966 -4.964 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.983 -12.633 -4.261 1.00 0.00 C ATOM 0 HA VAL A 8 -5.293 -14.461 -2.858 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.291 -11.511 -3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.824 -12.329 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.584 -12.873 -4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.843 -14.003 -5.224 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.130 -12.005 -5.140 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.218 -13.668 -4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.640 -12.295 -3.459 1.00 0.00 H new ATOM 127 N LYS A 9 -3.779 -12.514 -0.817 1.00 0.00 N ATOM 128 CA LYS A 9 -2.466 -12.272 -0.222 1.00 0.00 C ATOM 129 C LYS A 9 -1.791 -13.585 0.171 1.00 0.00 C ATOM 130 O LYS A 9 -0.590 -13.602 0.430 1.00 0.00 O ATOM 131 CB LYS A 9 -2.571 -11.348 0.993 1.00 0.00 C ATOM 132 CG LYS A 9 -3.224 -10.007 0.651 1.00 0.00 C ATOM 133 CD LYS A 9 -3.031 -9.001 1.789 1.00 0.00 C ATOM 134 CE LYS A 9 -3.618 -9.488 3.117 1.00 0.00 C ATOM 135 NZ LYS A 9 -5.087 -9.623 3.061 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.566 -12.140 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.852 -11.779 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.150 -11.842 1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.575 -11.171 1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.791 -9.611 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.288 -10.153 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.967 -8.805 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.499 -8.055 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.176 -10.450 3.377 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.349 -8.789 3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.446 -9.906 3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.509 -8.712 2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.343 -10.346 2.359 1.00 0.00 H new ATOM 149 N LYS A 10 -2.548 -14.685 0.210 1.00 0.00 N ATOM 150 CA LYS A 10 -2.003 -16.015 0.454 1.00 0.00 C ATOM 151 C LYS A 10 -1.057 -16.414 -0.676 1.00 0.00 C ATOM 152 O LYS A 10 -0.155 -17.222 -0.460 1.00 0.00 O ATOM 153 CB LYS A 10 -3.181 -16.983 0.628 1.00 0.00 C ATOM 154 CG LYS A 10 -2.798 -18.474 0.583 1.00 0.00 C ATOM 155 CD LYS A 10 -2.848 -19.052 -0.837 1.00 0.00 C ATOM 156 CE LYS A 10 -4.253 -18.976 -1.445 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.226 -19.784 -0.680 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.559 -14.674 0.072 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.405 -16.038 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.667 -16.775 1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.915 -16.786 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.794 -18.600 0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.474 -19.039 1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.149 -18.509 -1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.519 -20.091 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.583 -17.937 -1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.222 -19.325 -2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.129 -19.818 -1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.858 -20.750 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.376 -19.354 0.255 1.00 0.00 H new ATOM 171 N LEU A 11 -1.254 -15.851 -1.870 1.00 0.00 N ATOM 172 CA LEU A 11 -0.344 -16.050 -2.987 1.00 0.00 C ATOM 173 C LEU A 11 0.762 -15.008 -2.948 1.00 0.00 C ATOM 174 O LEU A 11 1.934 -15.335 -3.125 1.00 0.00 O ATOM 175 CB LEU A 11 -1.103 -15.901 -4.305 1.00 0.00 C ATOM 176 CG LEU A 11 -2.126 -17.013 -4.530 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.875 -16.699 -5.817 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.432 -18.365 -4.663 1.00 0.00 C ATOM 0 H LEU A 11 -2.048 -15.247 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 11 0.085 -17.049 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.612 -14.937 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.391 -15.897 -5.130 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.809 -17.065 -3.682 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.615 -17.477 -6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.377 -15.736 -5.720 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.170 -16.659 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.179 -19.143 -4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.747 -18.340 -5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.874 -18.579 -3.751 1.00 0.00 H new ATOM 190 N THR A 12 0.400 -13.743 -2.713 1.00 0.00 N ATOM 191 CA THR A 12 1.372 -12.667 -2.762 1.00 0.00 C ATOM 192 C THR A 12 2.419 -12.692 -1.658 1.00 0.00 C ATOM 193 O THR A 12 3.527 -12.206 -1.861 1.00 0.00 O ATOM 194 CB THR A 12 0.719 -11.289 -2.904 1.00 0.00 C ATOM 195 OG1 THR A 12 0.406 -10.773 -1.628 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.550 -11.327 -3.755 1.00 0.00 C ATOM 0 H THR A 12 -0.551 -13.449 -2.490 1.00 0.00 H new ATOM 0 HA THR A 12 1.932 -12.861 -3.677 1.00 0.00 H new ATOM 0 HB THR A 12 1.439 -10.646 -3.410 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.010 -9.891 -1.725 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.972 -10.325 -3.823 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.307 -11.687 -4.755 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.277 -11.996 -3.295 1.00 0.00 H new ATOM 204 N LYS A 13 2.088 -13.254 -0.490 1.00 0.00 N ATOM 205 CA LYS A 13 3.034 -13.344 0.611 1.00 0.00 C ATOM 206 C LYS A 13 4.226 -14.219 0.228 1.00 0.00 C ATOM 207 O LYS A 13 5.332 -14.006 0.720 1.00 0.00 O ATOM 208 CB LYS A 13 2.305 -13.891 1.842 1.00 0.00 C ATOM 209 CG LYS A 13 3.257 -14.055 3.030 1.00 0.00 C ATOM 210 CD LYS A 13 2.471 -14.507 4.260 1.00 0.00 C ATOM 211 CE LYS A 13 3.423 -14.669 5.444 1.00 0.00 C ATOM 212 NZ LYS A 13 2.704 -15.121 6.650 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.170 -13.651 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 13 3.428 -12.355 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.493 -13.217 2.115 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.853 -14.853 1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.030 -14.786 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.763 -13.112 3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.698 -13.777 4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.965 -15.451 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.202 -15.388 5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.919 -13.720 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.376 -15.222 7.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.977 -14.422 6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.252 -16.038 6.461 1.00 0.00 H new ATOM 226 N ALA A 14 4.002 -15.203 -0.651 1.00 0.00 N ATOM 227 CA ALA A 14 5.069 -16.063 -1.139 1.00 0.00 C ATOM 228 C ALA A 14 5.833 -15.396 -2.286 1.00 0.00 C ATOM 229 O ALA A 14 7.028 -15.635 -2.450 1.00 0.00 O ATOM 230 CB ALA A 14 4.460 -17.384 -1.613 1.00 0.00 C ATOM 0 H ALA A 14 3.083 -15.419 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 14 5.776 -16.246 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.251 -18.038 -1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.948 -17.868 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.747 -17.189 -2.414 1.00 0.00 H new ATOM 236 N ILE A 15 5.156 -14.564 -3.082 1.00 0.00 N ATOM 237 CA ILE A 15 5.781 -13.906 -4.224 1.00 0.00 C ATOM 238 C ILE A 15 6.678 -12.758 -3.770 1.00 0.00 C ATOM 239 O ILE A 15 7.738 -12.539 -4.352 1.00 0.00 O ATOM 240 CB ILE A 15 4.695 -13.419 -5.194 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.999 -14.635 -5.816 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.302 -12.535 -6.287 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.793 -14.236 -6.669 1.00 0.00 C ATOM 0 H ILE A 15 4.171 -14.332 -2.953 1.00 0.00 H new ATOM 0 HA ILE A 15 6.416 -14.623 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 15 3.966 -12.821 -4.647 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.712 -15.184 -6.431 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.675 -15.310 -5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.515 -12.201 -6.963 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.780 -11.668 -5.830 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.043 -13.106 -6.846 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.332 -15.130 -7.089 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.067 -13.711 -6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.120 -13.582 -7.478 1.00 0.00 H new ATOM 255 N LEU A 16 6.274 -12.021 -2.734 1.00 0.00 N ATOM 256 CA LEU A 16 7.064 -10.906 -2.223 1.00 0.00 C ATOM 257 C LEU A 16 8.369 -11.403 -1.602 1.00 0.00 C ATOM 258 O LEU A 16 9.294 -10.616 -1.403 1.00 0.00 O ATOM 259 CB LEU A 16 6.233 -10.117 -1.211 1.00 0.00 C ATOM 260 CG LEU A 16 5.052 -9.391 -1.869 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.118 -8.852 -0.785 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.537 -8.220 -2.722 1.00 0.00 C ATOM 0 H LEU A 16 5.400 -12.179 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 16 7.330 -10.246 -3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.858 -10.795 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.870 -9.389 -0.709 1.00 0.00 H new ATOM 0 HG LEU A 16 4.528 -10.102 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.279 -8.336 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.745 -9.680 -0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.663 -8.156 -0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.681 -7.722 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.077 -7.511 -2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.200 -8.590 -3.504 1.00 0.00 H new ATOM 274 N ALA A 17 8.458 -12.701 -1.291 1.00 0.00 N ATOM 275 CA ALA A 17 9.691 -13.292 -0.801 1.00 0.00 C ATOM 276 C ALA A 17 10.615 -13.639 -1.968 1.00 0.00 C ATOM 277 O ALA A 17 11.837 -13.647 -1.811 1.00 0.00 O ATOM 278 CB ALA A 17 9.353 -14.548 -0.002 1.00 0.00 C ATOM 0 H ALA A 17 7.682 -13.358 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 17 10.208 -12.578 -0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.272 -15.000 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.712 -14.283 0.839 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.833 -15.259 -0.644 1.00 0.00 H new ATOM 284 N VAL A 18 10.036 -13.927 -3.141 1.00 0.00 N ATOM 285 CA VAL A 18 10.804 -14.271 -4.330 1.00 0.00 C ATOM 286 C VAL A 18 11.323 -12.987 -4.971 1.00 0.00 C ATOM 287 O VAL A 18 12.405 -12.980 -5.559 1.00 0.00 O ATOM 288 CB VAL A 18 9.898 -15.038 -5.304 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.578 -15.230 -6.660 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.575 -16.413 -4.723 1.00 0.00 C ATOM 0 H VAL A 18 9.026 -13.926 -3.285 1.00 0.00 H new ATOM 0 HA VAL A 18 11.653 -14.903 -4.070 1.00 0.00 H new ATOM 0 HB VAL A 18 8.987 -14.456 -5.445 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.911 -15.776 -7.327 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.807 -14.256 -7.093 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.501 -15.794 -6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.932 -16.958 -5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.499 -16.970 -4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.063 -16.293 -3.768 1.00 0.00 H new